6321
  -OEChem-12022010173D

 17 16  0     1  0  0  0  0  0999 V2000
    1.5989    0.2136    0.0685 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.8968   -0.0628 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    1.3514    0.2082 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.6861   -0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    0.3885    1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.3442   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.5227    0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3264   -0.9643   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261    0.7722   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.3760    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.8983    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.1155   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    1.5996   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968    0.6568   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.7973    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.4439    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.5001    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JLVSRWOIZZXQAD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OS(=O)(=O)CC(S)CS

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)

> <INCHI_KEY>
JLVSRWOIZZXQAD-UHFFFAOYSA-N

> <FORMULA>
C3H8O3S3

> <MOLECULAR_WEIGHT>
188.27

> <EXACT_MASS>
187.96355764

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8924670632152176

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08280202694032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-disulfanylpropane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.0778724006666667

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.678301672917888

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9190506893202305

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.3027

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DMPS

> <JCHEM_VEBER_RULE>
0

$$$$